N-(2-methoxyethyl)-4-methyl-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 433373
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-15-18(17-6-4-3-5-7-17)22-23-19(15)20(25)24(12-13-26-2)14-16-8-10-21-11-9-16/h3-11H,12-14H2,1-2H3,(H,22,23)
• InChIKey: GTKLETCLGSYUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-5-phenyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.687644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3921256
• LogD (pH = 7.4): 2.4999075
• Log P: 2.5017457
• 摩尔折射率: 101.7993 cm^3
• 极化性: 39.44385 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7